calcium 2-oxopropanedioate

• ChemBase ID: 106894
• Molecular Formular: C3CaO5
• Molecular Mass: 156.1071
• Monoisotopic Mass: 155.93716408
• SMILES: [Ca+2].[O-]C(=O)C(=O)C(=O)[O-]
• Canonical SMILES: O=C(C(=O)[O-])C(=O)[O-].[Ca+2]
• InChI: InChI=1S/C3H2O5.Ca/c4-1(2(5)6)3(7)8;/h(H,5,6)(H,7,8);/q;+2/p-2
• InChIKey: YYJSBERANQTJJH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 2-oxopropanedioate
• IUPAC Traditional name: calcium oxomalonate
• Synonyms: CALCIUM MESOXALATE DIHYDRATE

Database IDs

• CAS Number: 21085-60-9
• EC Number: 244-202-9
• PubChem SID: 162094251
• PubChem CID: 20055227

CALCULATED PROPERTIES

• Acid pKa: 1.5608712
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.0868196
• LogD (pH = 7.4): -7.00346
• Log P: 0.025468098
• Molar Refractivity: 41.4588 cm^3
• Polarizability: 7.6208377 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201792

MP Biomedicals Rare Chemical collection